(2S)-2-[(2-methylpropan-2-yl)oxy]-2-[(12R,20S)-4,12,16,20,26-pentamethyl-11,19,25-trioxa-1,5,7,8-tetrazapentacyclo[24.2.2.16,9.02,7.013,18]hentriaconta-2,4,6(31),8,13(18),14,16-heptaen-3-yl]acetic acid

C35H50N4O6 — CID 118318853

About (2S)-2-[(2-methylpropan-2-yl)oxy]-2-[(12R,20S)-4,12,16,20,26-pentamethyl-11,19,25-trioxa-1,5,7,8-tetrazapentacyclo[24.2.2.16,9.02,7.013,18]hentriaconta-2,4,6(31),8,13(18),14,16-heptaen-3-yl]acetic acid

(2S)-2-[(2-methylpropan-2-yl)oxy]-2-[(12R,20S)-4,12,16,20,26-pentamethyl-11,19,25-trioxa-1,5,7,8-tetrazapentacyclo[24.2.2.16,9.02,7.013,18]hentriaconta-2,4,6(31),8,13(18),14,16-heptaen-3-yl]acetic acid (PubChem CID 118318853) has the molecular formula C35H50N4O6 and a molecular weight of 622.81 g/mol. Its IUPAC name is (2S)-2-[(2-methylpropan-2-yl)oxy]-2-[(12R,20S)-4,12,16,20,26-pentamethyl-11,19,25-trioxa-1,5,7,8-tetrazapentacyclo[24.2.2.16,9.02,7.013,18]hentriaconta-2,4,6(31),8,13(18),14,16-heptaen-3-yl]acetic acid.

Molecular Properties

• Compound Name: (2S)-2-[(2-methylpropan-2-yl)oxy]-2-[(12R,20S)-4,12,16,20,26-pentamethyl-11,19,25-trioxa-1,5,7,8-tetrazapentacyclo[24.2.2.16,9.02,7.013,18]hentriaconta-2,4,6(31),8,13(18),14,16-heptaen-3-yl]acetic acid
• PubChem CID: 118318853
• Molecular Formula: C35H50N4O6
• Molecular Weight: 622.81 g/mol
• Exact Mass: 622.37
• IUPAC Name: (2S)-2-[(2-methylpropan-2-yl)oxy]-2-[(12R,20S)-4,12,16,20,26-pentamethyl-11,19,25-trioxa-1,5,7,8-tetrazapentacyclo[24.2.2.16,9.02,7.013,18]hentriaconta-2,4,6(31),8,13(18),14,16-heptaen-3-yl]acetic acid
• SMILES: Cc1ccc2c(c1)O[C@@H](C)CCCCOC1(C)CCN(CC1)c1c([C@H](OC(C)(C)C)C(=O)O)c(C)nc3cc(nn13)CO[C@@H]2C
• InChI: InChI=1S/C35H50N4O6/c1-22-12-13-27-25(4)42-21-26-20-29-36-24(3)30(31(33(40)41)45-34(5,6)7)32(39(29)37-26)38-16-14-35(8,15-17-38)43-18-10-9-11-23(2)44-28(27)19-22/h12-13,19-20,23,25,31H,9-11,14-18,21H2,1-8H3,(H,40,41)/t23-,25+,31-/m0/s1
• InChIKey: MDVMXUYJCGDTMW-QXTPGCHQSA-N
• XLogP: 6.89
• TPSA: 107.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.81
LogP ≤ 5	6.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-methylpropan-2-yl)oxy]-2-[(12R,20S)-4,12,16,20,26-pentamethyl-11,19,25-trioxa-1,5,7,8-tetrazapentacyclo[24.2.2.16,9.02,7.013,18]hentriaconta-2,4,6(31),8,13(18),14,16-heptaen-3-yl]acetic acid?

The IUPAC name of (2S)-2-[(2-methylpropan-2-yl)oxy]-2-[(12R,20S)-4,12,16,20,26-pentamethyl-11,19,25-trioxa-1,5,7,8-tetrazapentacyclo[24.2.2.16,9.02,7.013,18]hentriaconta-2,4,6(31),8,13(18),14,16-heptaen-3-yl]acetic acid (CID 118318853) is (2S)-2-[(2-methylpropan-2-yl)oxy]-2-[(12R,20S)-4,12,16,20,26-pentamethyl-11,19,25-trioxa-1,5,7,8-tetrazapentacyclo[24.2.2.16,9.02,7.013,18]hentriaconta-2,4,6(31),8,13(18),14,16-heptaen-3-yl]acetic acid.

What is the SMILES notation for (2S)-2-[(2-methylpropan-2-yl)oxy]-2-[(12R,20S)-4,12,16,20,26-pentamethyl-11,19,25-trioxa-1,5,7,8-tetrazapentacyclo[24.2.2.16,9.02,7.013,18]hentriaconta-2,4,6(31),8,13(18),14,16-heptaen-3-yl]acetic acid?

The canonical SMILES for (2S)-2-[(2-methylpropan-2-yl)oxy]-2-[(12R,20S)-4,12,16,20,26-pentamethyl-11,19,25-trioxa-1,5,7,8-tetrazapentacyclo[24.2.2.16,9.02,7.013,18]hentriaconta-2,4,6(31),8,13(18),14,16-heptaen-3-yl]acetic acid is Cc1ccc2c(c1)O[C@@H](C)CCCCOC1(C)CCN(CC1)c1c([C@H](OC(C)(C)C)C(=O)O)c(C)nc3cc(nn13)CO[C@@H]2C.

What is the InChIKey of (2S)-2-[(2-methylpropan-2-yl)oxy]-2-[(12R,20S)-4,12,16,20,26-pentamethyl-11,19,25-trioxa-1,5,7,8-tetrazapentacyclo[24.2.2.16,9.02,7.013,18]hentriaconta-2,4,6(31),8,13(18),14,16-heptaen-3-yl]acetic acid?

The InChIKey is MDVMXUYJCGDTMW-QXTPGCHQSA-N. The full InChI is InChI=1S/C35H50N4O6/c1-22-12-13-27-25(4)42-21-26-20-29-36-24(3)30(31(33(40)41)45-34(5,6)7)32(39(29)37-26)38-16-14-35(8,15-17-38)43-18-10-9-11-23(2)44-28(27)19-22/h12-13,19-20,23,25,31H,9-11,14-18,21H2,1-8H3,(H,40,41)/t23-,25+,31-/m0/s1.

What are the key properties of (2S)-2-[(2-methylpropan-2-yl)oxy]-2-[(12R,20S)-4,12,16,20,26-pentamethyl-11,19,25-trioxa-1,5,7,8-tetrazapentacyclo[24.2.2.16,9.02,7.013,18]hentriaconta-2,4,6(31),8,13(18),14,16-heptaen-3-yl]acetic acid?

(2S)-2-[(2-methylpropan-2-yl)oxy]-2-[(12R,20S)-4,12,16,20,26-pentamethyl-11,19,25-trioxa-1,5,7,8-tetrazapentacyclo[24.2.2.16,9.02,7.013,18]hentriaconta-2,4,6(31),8,13(18),14,16-heptaen-3-yl]acetic acid has a molecular weight of 622.81 g/mol, XLogP of 6.89, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(2-methylpropan-2-yl)oxy]-2-[(12R,20S)-4,12,16,20,26-pentamethyl-11,19,25-trioxa-1,5,7,8-tetrazapentacyclo[24.2.2.16,9.02,7.013,18]hentriaconta-2,4,6(31),8,13(18),14,16-heptaen-3-yl]acetic acid is sourced from PubChem (CID 118318853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).